[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C74H92N10O18S2 — CID 134254707

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 134254707) has the molecular formula C74H92N10O18S2 and a molecular weight of 1473.74 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 134254707
• Molecular Formula: C74H92N10O18S2
• Molecular Weight: 1473.74 g/mol
• Exact Mass: 1472.60
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(SSC(C)(C)C)cc4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C74H92N10O18S2/c1-43(2)64(79-61(85)18-12-10-13-30-80-62(86)27-28-63(80)87)66(89)78-52(17-16-29-76-71(75)94)65(88)77-48-23-19-46(20-24-48)41-101-72(95)83-53-37-59(57(97-8)35-50(53)67(90)81-39-44(3)33-55(81)69(83)92)99-31-14-11-15-32-100-60-38-54-51(36-58(60)98-9)68(91)82-40-45(4)34-56(82)70(93)84(54)73(96)102-42-47-21-25-49(26-22-47)103-104-74(5,6)7/h19-28,35-38,43,52,55-56,64,69-70,92-93H,3-4,10-18,29-34,39-42H2,1-2,5-9H3,(H,77,88)(H,78,89)(H,79,85)(H3,75,76,94)/t52-,55-,56-,64-,69?,70?/m0/s1
• InChIKey: IXCHWFFRDCFFQJ-VSLMCNHWSA-N
• XLogP: 8.86
• TPSA: 356.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1473.74
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 134254707) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(SSC(C)(C)C)cc4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is IXCHWFFRDCFFQJ-VSLMCNHWSA-N. The full InChI is InChI=1S/C74H92N10O18S2/c1-43(2)64(79-61(85)18-12-10-13-30-80-62(86)27-28-63(80)87)66(89)78-52(17-16-29-76-71(75)94)65(88)77-48-23-19-46(20-24-48)41-101-72(95)83-53-37-59(57(97-8)35-50(53)67(90)81-39-44(3)33-55(81)69(83)92)99-31-14-11-15-32-100-60-38-54-51(36-58(60)98-9)68(91)82-40-45(4)34-56(82)70(93)84(54)73(96)102-42-47-21-25-49(26-22-47)103-104-74(5,6)7/h19-28,35-38,43,52,55-56,64,69-70,92-93H,3-4,10-18,29-34,39-42H2,1-2,5-9H3,(H,77,88)(H,78,89)(H,79,85)(H3,75,76,94)/t52-,55-,56-,64-,69?,70?/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1473.74 g/mol, XLogP of 8.86, 32 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-(tert-butyldisulfanyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 134254707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).